Information card for entry 4515500

Structure parameters

• Formula: C20 H16 O4
• Calculated formula: C20 H16 O4
• SMILES: O(C)C(=O)c1ccc(cc1)C(=C)C#Cc1ccc(cc1)C(=O)OC
• Title of publication: Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes
• Authors of publication: Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 810
• a: 6.101 ± 0.0005 Å
• b: 7.1857 ± 0.0006 Å
• c: 36.046 ± 0.004 Å
• α: 90°
• β: 94.848 ± 0.005°
• γ: 90°
• Cell volume: 1574.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No